Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:


View large 3D structure

Molecular Formula: C9H9NO3I2

Natural Isotopic Abundance Mass: 432.9816

Mono-Isotopic Molecular Masses:

  • C12N14: 432.8671791604
  • C13N14: 441.8973727006
  • C12N15: 433.8642140536
  • C13N15: 442.8944075938

InChI string: InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

CAS Registry number: 300-39-0 66-02-4
ChEBI: CHEBI:15768
ChemSpider: 8946
KEGG Compound ID: C01060
NCGC: NCGC00163111-01
PDB Compound ID: TYI
PubChem Compound (CID): 9305
Sigma-Aldrich: 38130_FLUKA

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,